1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone

C16H15N3O2S — CID 136725593

IUPAC1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1cccc(C(C)=O)c1
InChIInChI=1S/C16H15N3O2S/c1-9-8-22-16(18-9)14-13(21)7-19(15(14)17)12-5-3-4-11(6-12)10(2)20/h3-6,8,17,21H,7H2,1-2H3/b17-15-
InChIKeyVUUWKZGLCMYBBG-ICFOKQHNSA-N
MW313.38 g/mol
LogP3.42
Rot. Bonds3

About 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone

1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone (PubChem CID 136725593) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
PubChem CID136725593
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1cccc(C(C)=O)c1
InChIInChI=1S/C16H15N3O2S/c1-9-8-22-16(18-9)14-13(21)7-19(15(14)17)12-5-3-4-11(6-12)10(2)20/h3-6,8,17,21H,7H2,1-2H3/b17-15-
InChIKeyVUUWKZGLCMYBBG-ICFOKQHNSA-N
XLogP3.42
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
CID 135653145
6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one
CID 135653370
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 136725566
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725433
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 135888438
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724201
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135869085
5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136726022
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136725048

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone (CID 136725593) is 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone?
The InChIKey is VUUWKZGLCMYBBG-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-9-8-22-16(18-9)14-13(21)7-19(15(14)17)12-5-3-4-11(6-12)10(2)20/h3-6,8,17,21H,7H2,1-2H3/b17-15-.
What are the key properties of 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone?
1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone has a molecular weight of 313.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone is sourced from PubChem (CID 136725593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).